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Title: Materials Data on K4(TiTe3)3 by Materials Project

Abstract

K4(TiTe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.03 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.13 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.43–4.13 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.45–4.26 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.75–2.82 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.74–2.84 Å. In the third Ti4+ site, Ti4+more » is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.76–2.84 Å. There are nine inequivalent Te+1.78- sites. In the first Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the second Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the third Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the fourth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the fifth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the sixth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the seventh Te+1.78- site, Te+1.78- is bonded in a 3-coordinate geometry to four K1+ and two Ti4+ atoms. In the eighth Te+1.78- site, Te+1.78- is bonded in a 7-coordinate geometry to four K1+ and two Ti4+ atoms. In the ninth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30280
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K4(TiTe3)3; K-Te-Ti
OSTI Identifier:
1204707
DOI:
https://doi.org/10.17188/1204707

Citation Formats

The Materials Project. Materials Data on K4(TiTe3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204707.
The Materials Project. Materials Data on K4(TiTe3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1204707
The Materials Project. 2020. "Materials Data on K4(TiTe3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1204707. https://www.osti.gov/servlets/purl/1204707. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204707,
title = {Materials Data on K4(TiTe3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K4(TiTe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.03 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.49–4.13 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.43–4.13 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Te+1.78- atoms. There are a spread of K–Te bond distances ranging from 3.45–4.26 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.75–2.82 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.74–2.84 Å. In the third Ti4+ site, Ti4+ is bonded to six Te+1.78- atoms to form face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.76–2.84 Å. There are nine inequivalent Te+1.78- sites. In the first Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the second Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the third Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the fourth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the fifth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms. In the sixth Te+1.78- site, Te+1.78- is bonded in a 5-coordinate geometry to three K1+ and two Ti4+ atoms. In the seventh Te+1.78- site, Te+1.78- is bonded in a 3-coordinate geometry to four K1+ and two Ti4+ atoms. In the eighth Te+1.78- site, Te+1.78- is bonded in a 7-coordinate geometry to four K1+ and two Ti4+ atoms. In the ninth Te+1.78- site, Te+1.78- is bonded in a 6-coordinate geometry to four K1+ and two Ti4+ atoms.},
doi = {10.17188/1204707},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}